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Molecule
Firefly Luciferin
CAS: 2591-17-5 · C11H8N2O3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2591-17-5
- Molecular Formula
- C11H8N2O3S2
- Molecular Mass
- 280.33 g/mol
Identifiers
CAS Registry Number
2591-17-5
SMILES
O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1
InChI Key
BJGNCJDXODQBOB-SSDOTTSWSA-N
InChI
InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1
Names and Synonyms
- Firefly Luciferin Synonym
- 4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (4S)- Synonym
- 2-Thiazoline-4-carboxylic acid, 2-(6-hydroxy-2-benzothiazolyl)-, (-)- Synonym
- 4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (S)- Synonym
- (4S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid Synonym
- Luciferin (firefly) Synonym
- Luciferin Synonym
- Firefly luciferin Synonym
- D-(-)-Luciferin Synonym
- D-Luciferin Synonym
- (S)-Luciferin (firefly) Synonym
- Beetle luciferin Synonym
- BrightGlo Synonym
- (4S)-2-(6-Hydroxybenzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid Synonym
- BriteLite substrate Synonym
- (4S)-2-(6-Hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.33 g/mol | CAS Common Chemistry |
| 280.33000000000004 g/mol | RDKit | |
| 280.316 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Firefly_luciferin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1N=C(SC1)C2=NC=3C=CC(O)=CC3S2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BJGNCJDXODQBOB-SSDOTTSWSA-N | CAS Common Chemistry |
| Name | Firefly luciferin | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.78 Ų | RDKit |
| LogP | 1.9485 | RDKit |
| Molar Refractivity | 71.7036 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 279.99763411600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 280.33 g/mol. Edit any field — others recompute live.
